5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine

C59H52F2N14O2+2 — CID 123310586

About 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine

5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine (PubChem CID 123310586) has the molecular formula C59H52F2N14O2+2 and a molecular weight of 1027.16 g/mol. Its IUPAC name is 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine.

Molecular Properties

• Compound Name: 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine
• PubChem CID: 123310586
• Molecular Formula: C59H52F2N14O2+2
• Molecular Weight: 1027.16 g/mol
• Exact Mass: 1026.44
• IUPAC Name: 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine
• SMILES: COc1ccc2cc(-c3nc(C(C)[n+]4cnc5c(c(Cc6cccc7ccccc67)nn5CC=C[n+]5cnc6c(c(-c7c(F)ccc(OCc8ccccc8)c7F)nn6C(C)C)c5N)c4N)n4ccnc(N)c34)ccc2c1
• InChI: InChI=1S/C59H50F2N14O2/c1-34(2)75-59-49(52(70-75)47-44(60)22-23-46(50(47)61)77-31-36-12-6-5-7-13-36)55(63)71(32-66-59)25-11-26-74-58-48(45(69-74)30-40-16-10-15-37-14-8-9-17-43(37)40)56(64)73(33-67-58)35(3)57-68-51(53-54(62)65-24-27-72(53)57)41-19-18-39-29-42(76-4)21-20-38(39)28-41/h5-25,27-29,32-35,63-64H,26,30-31H2,1-4H3,(H2,62,65)/p+2
• InChIKey: YGYHDTKDCNHFLQ-UHFFFAOYSA-P
• XLogP: 10.00
• TPSA: 195.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.16
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The IUPAC name of 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine (CID 123310586) is 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine.

What is the SMILES notation for 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The canonical SMILES for 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine is COc1ccc2cc(-c3nc(C(C)[n+]4cnc5c(c(Cc6cccc7ccccc67)nn5CC=C[n+]5cnc6c(c(-c7c(F)ccc(OCc8ccccc8)c7F)nn6C(C)C)c5N)c4N)n4ccnc(N)c34)ccc2c1.

What is the InChIKey of 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The InChIKey is YGYHDTKDCNHFLQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C59H50F2N14O2/c1-34(2)75-59-49(52(70-75)47-44(60)22-23-46(50(47)61)77-31-36-12-6-5-7-13-36)55(63)71(32-66-59)25-11-26-74-58-48(45(69-74)30-40-16-10-15-37-14-8-9-17-43(37)40)56(64)73(33-67-58)35(3)57-68-51(53-54(62)65-24-27-72(53)57)41-19-18-39-29-42(76-4)21-20-38(39)28-41/h5-25,27-29,32-35,63-64H,26,30-31H2,1-4H3,(H2,62,65)/p+2.

What are the key properties of 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine has a molecular weight of 1027.16 g/mol, XLogP of 10.00, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-amino-5-[1-[8-amino-1-(6-methoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-1-yl]prop-1-enyl]-3-(2,6-difluoro-3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine is sourced from PubChem (CID 123310586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).